4-(propan-2-ylsulfanylmethyl)-2-[4-(propylsulfanylmethyl)anilino]-1H-pyrimidin-6-one

C18H25N3OS2 — CID 136683757

IUPAC4-(propan-2-ylsulfanylmethyl)-2-[4-(propylsulfanylmethyl)anilino]-1H-pyrimidin-6-one
SMILESCCCSCc1ccc(Nc2nc(CSC(C)C)cc(=O)[nH]2)cc1
InChIInChI=1S/C18H25N3OS2/c1-4-9-23-11-14-5-7-15(8-6-14)19-18-20-16(10-17(22)21-18)12-24-13(2)3/h5-8,10,13H,4,9,11-12H2,1-3H3,(H2,19,20,21,22)
InChIKeyJOYVFUAUFPFOMR-UHFFFAOYSA-N
MW363.55 g/mol
LogP4.80
Rot. Bonds9

About 4-(propan-2-ylsulfanylmethyl)-2-[4-(propylsulfanylmethyl)anilino]-1H-pyrimidin-6-one

4-(propan-2-ylsulfanylmethyl)-2-[4-(propylsulfanylmethyl)anilino]-1H-pyrimidin-6-one (PubChem CID 136683757) has the molecular formula C18H25N3OS2 and a molecular weight of 363.55 g/mol. Its IUPAC name is 4-(propan-2-ylsulfanylmethyl)-2-[4-(propylsulfanylmethyl)anilino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(propan-2-ylsulfanylmethyl)-2-[4-(propylsulfanylmethyl)anilino]-1H-pyrimidin-6-one
PubChem CID136683757
Molecular FormulaC18H25N3OS2
Molecular Weight363.55 g/mol
Exact Mass363.14
IUPAC Name4-(propan-2-ylsulfanylmethyl)-2-[4-(propylsulfanylmethyl)anilino]-1H-pyrimidin-6-one
SMILESCCCSCc1ccc(Nc2nc(CSC(C)C)cc(=O)[nH]2)cc1
InChIInChI=1S/C18H25N3OS2/c1-4-9-23-11-14-5-7-15(8-6-14)19-18-20-16(10-17(22)21-18)12-24-13(2)3/h5-8,10,13H,4,9,11-12H2,1-3H3,(H2,19,20,21,22)
InChIKeyJOYVFUAUFPFOMR-UHFFFAOYSA-N
XLogP4.80
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylsulfanylmethyl)-2-[4-(propylsulfanylmethyl)anilino]-1H-pyrimidin-6-one?
The IUPAC name of 4-(propan-2-ylsulfanylmethyl)-2-[4-(propylsulfanylmethyl)anilino]-1H-pyrimidin-6-one (CID 136683757) is 4-(propan-2-ylsulfanylmethyl)-2-[4-(propylsulfanylmethyl)anilino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(propan-2-ylsulfanylmethyl)-2-[4-(propylsulfanylmethyl)anilino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(propan-2-ylsulfanylmethyl)-2-[4-(propylsulfanylmethyl)anilino]-1H-pyrimidin-6-one is CCCSCc1ccc(Nc2nc(CSC(C)C)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-(propan-2-ylsulfanylmethyl)-2-[4-(propylsulfanylmethyl)anilino]-1H-pyrimidin-6-one?
The InChIKey is JOYVFUAUFPFOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS2/c1-4-9-23-11-14-5-7-15(8-6-14)19-18-20-16(10-17(22)21-18)12-24-13(2)3/h5-8,10,13H,4,9,11-12H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 4-(propan-2-ylsulfanylmethyl)-2-[4-(propylsulfanylmethyl)anilino]-1H-pyrimidin-6-one?
4-(propan-2-ylsulfanylmethyl)-2-[4-(propylsulfanylmethyl)anilino]-1H-pyrimidin-6-one has a molecular weight of 363.55 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylsulfanylmethyl)-2-[4-(propylsulfanylmethyl)anilino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136683757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).